[(3S)-1,1-Dioxothiolan-3-Yl] N-[(2R,3R)-4-[(3aR,6S,7aS)-6-(Tert-Butylcarbamoyl)-3,3a,4,6,7,7a-Hexahydro-2H-Thieno[2,3-d]Pyridin-5-Yl]-3-Hydroxy-1-Phenylsulfanylbutan-2-Yl]Carbamate
[CAS# 169273-51-2]

Identification

• Name: [(3S)-1,1-Dioxothiolan-3-Yl] N-[(2R,3R)-4-[(3aR,6S,7aS)-6-(Tert-Butylcarbamoyl)-3,3a,4,6,7,7a-Hexahydro-2H-Thieno[2,3-d]Pyridin-5-Yl]-3-Hydroxy-1-Phenylsulfanylbutan-2-Yl]Carbamate
• Synonyms: [(3S)-1,1-Dioxothiolan-3-Yl] N-[(1R,2R)-3-[(3Ar,6S,7As)-6-(Tert-Butylcarbamoyl)-3,3A,4,6,7,7A-Hexahydro-2H-Thieno[2,3-D]Pyridin-5-Yl]-2-Hydroxy-1-(Phenylsulfanylmethyl)Propyl]Carbamate; N-[(1R,2R)-3-[(3Ar,6S,7As)-6-[(Tert-Butylamino)-Oxomethyl]-3,3A,4,6,7,7A-Hexahydro-2H-Thieno[2,3-D]Pyridin-5-Yl]-2-Hydroxy-1-[(Phenylthio)Methyl]Propyl]Carbamic Acid [(3S)-1,1-Dioxo-3-Thiolanyl] Ester; N-[(1R,2R)-3-[(3Ar,6S,7As)-6-(Tert-Butylcarbamoyl)-3,3A,4,6,7,7A-Hexahydro-2H-Thieno[2,3-D]Pyridin-5-Yl]-2-Hydroxy-1-[(Phenylthio)Methyl]Propyl]Carbamic Acid [(3S)-1,1-Diketothiolan-3-Yl] Ester
• Molecular Formula: C₂₇H₄₁N₃O₆S₃
• Molecular Weight: 599.82
• CAS Registry Number: 169273-51-2
• SMILES: [C@@H]12SCC[C@@H]1CN([C@@H](C2)C(=O)NC(C)(C)C)C[C@@H](O)[C@@H](NC(O[C@@H]3C[S](=O)(=O)CC3)=O)CSC4=CC=CC=C4
• InChI: 1S/C27H41N3O6S3/c1-27(2,3)29-25(32)22-13-24-18(9-11-37-24)14-30(22)15-23(31)21(16-38-20-7-5-4-6-8-20)28-26(33)36-19-10-12-39(34,35)17-19/h4-8,18-19,21-24,31H,9-17H2,1-3H3,(H,28,33)(H,29,32)/t18-,19+,21+,22+,23-,24+/m1/s1
• InChIKey: DMVZKUWZKVVEEN-YNFNHKPXSA-N

Properties

• Density: 1.348g/cm³ (Cal.)
• Boiling point: 866.512°C at 760 mmHg (Cal.)
• Flash point: 477.849°C (Cal.)